(1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol

C20H34O3 — CID 162843088

IUPAC(1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol
SMILESC/C1=C\[C@@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H34O3/c1-14(2)16-8-10-19(4,22)13-17(21)12-15(3)6-7-18-20(5,23-18)11-9-16/h8,10,12,14,16-18,21-22H,6-7,9,11,13H2,1-5H3/b10-8+,15-12+/t16-,17+,18-,19+,20-/m0/s1
InChIKeyNQPIZWULBTVUAU-JQFINVQRSA-N
MW322.49 g/mol
LogP3.99
Rot. Bonds1

About (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol

(1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol (PubChem CID 162843088) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol.

Molecular Properties

Compound Name(1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol
PubChem CID162843088
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol
SMILESC/C1=C\[C@@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H34O3/c1-14(2)16-8-10-19(4,22)13-17(21)12-15(3)6-7-18-20(5,23-18)11-9-16/h8,10,12,14,16-18,21-22H,6-7,9,11,13H2,1-5H3/b10-8+,15-12+/t16-,17+,18-,19+,20-/m0/s1
InChIKeyNQPIZWULBTVUAU-JQFINVQRSA-N
XLogP3.99
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol?
The IUPAC name of (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol (CID 162843088) is (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol.
What is the SMILES notation for (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol?
The canonical SMILES for (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol is C/C1=C\[C@@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC1.
What is the InChIKey of (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol?
The InChIKey is NQPIZWULBTVUAU-JQFINVQRSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)16-8-10-19(4,22)13-17(21)12-15(3)6-7-18-20(5,23-18)11-9-16/h8,10,12,14,16-18,21-22H,6-7,9,11,13H2,1-5H3/b10-8+,15-12+/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol?
(1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol has a molecular weight of 322.49 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,6S,8S,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-diene-6,8-diol is sourced from PubChem (CID 162843088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).